2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

• ChemBase ID: 72106
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: c1(nc(cs1)c1ccc(cc1)OC)NC(=O)C(Cl)C
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)NC(=O)C(Cl)C
• InChI: InChI=1S/C13H13ClN2O2S/c1-8(14)12(17)16-13-15-11(7-19-13)9-3-5-10(18-2)6-4-9/h3-8H,1-2H3,(H,15,16,17)
• InChIKey: JPJKAJDVTKXUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide
• Synonyms: 2-Chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

Database IDs

• MDL Number: MFCD12469460
• PubChem SID: 162037286
• PubChem CID: 43415447

CALCULATED PROPERTIES

• Acid pKa: 10.559473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5355077
• LogD (pH = 7.4): 3.5352256
• Log P: 3.5355115
• Molar Refractivity: 76.0772 cm^3
• Polarizability: 30.135366 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.658

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%